data_16403 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF GLUTAREDOXIN FROM Bartonella henselae str. Houston. Seattle Structure Genomics Center for Infectious Disease (SSGCID) ; _BMRB_accession_number 16403 _BMRB_flat_file_name bmr16403.str _Entry_type original _Submission_date 2009-07-10 _Accession_date 2009-07-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leeper Thomas C. . 2 Varani Gabriele . . 3 Zheng Suxin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 498 "13C chemical shifts" 281 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2009-07-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION STRUCTURE OF GLUTAREDOXIN FROM Bartonella henselae str. Houston. Seattle Structure Genomics Center for Infectious Disease (SSGCID)' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leeper Thomas C. . 2 Varani Gabriele . . 3 Zheng Suxin . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GLUTAREDOXIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GLUTAREDOXIN $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GLUTAREDOXIN _Molecular_mass 10078.538 _Mol_thiol_state 'free and disulfide bound' loop_ _Biological_function Glutaredoxin stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; GPGSMKEIILYTRPNCPYCK RARDLLDKKGVKYTDIDAST SLRQEMVQRANGRNTFPQIF IGDYHVGGCDDLYALENKGK LDSLLQDVH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 PRO 3 -1 GLY 4 0 SER 5 1 MET 6 2 LYS 7 3 GLU 8 4 ILE 9 5 ILE 10 6 LEU 11 7 TYR 12 8 THR 13 9 ARG 14 10 PRO 15 11 ASN 16 12 CYS 17 13 PRO 18 14 TYR 19 15 CYS 20 16 LYS 21 17 ARG 22 18 ALA 23 19 ARG 24 20 ASP 25 21 LEU 26 22 LEU 27 23 ASP 28 24 LYS 29 25 LYS 30 26 GLY 31 27 VAL 32 28 LYS 33 29 TYR 34 30 THR 35 31 ASP 36 32 ILE 37 33 ASP 38 34 ALA 39 35 SER 40 36 THR 41 37 SER 42 38 LEU 43 39 ARG 44 40 GLN 45 41 GLU 46 42 MET 47 43 VAL 48 44 GLN 49 45 ARG 50 46 ALA 51 47 ASN 52 48 GLY 53 49 ARG 54 50 ASN 55 51 THR 56 52 PHE 57 53 PRO 58 54 GLN 59 55 ILE 60 56 PHE 61 57 ILE 62 58 GLY 63 59 ASP 64 60 TYR 65 61 HIS 66 62 VAL 67 63 GLY 68 64 GLY 69 65 CYS 70 66 ASP 71 67 ASP 72 68 LEU 73 69 TYR 74 70 ALA 75 71 LEU 76 72 GLU 77 73 ASN 78 74 LYS 79 75 GLY 80 76 LYS 81 77 LEU 82 78 ASP 83 79 SER 84 80 LEU 85 81 LEU 86 82 GLN 87 83 ASP 88 84 VAL 89 85 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KLX "Solution Structure Of Glutaredoxin From Bartonella Henselae Str. Houston" 100.00 89 100.00 100.00 1.48e-58 EMBL CAF27210 "Glutaredoxin [Bartonella henselae str. Houston-1]" 95.51 85 100.00 100.00 2.68e-55 EMBL CDO39798 "glutaredoxin [Bartonella henselae]" 95.51 85 100.00 100.00 2.68e-55 EMBL CDO46401 "glutaredoxin [Bartonella henselae]" 95.51 85 100.00 100.00 2.68e-55 EMBL CUH90372 "glutaredoxin [Bartonella henselae]" 95.51 85 100.00 100.00 2.68e-55 GB ETS07795 "glutaredoxin 3 [Bartonella henselae JK 42]" 95.51 85 100.00 100.00 2.68e-55 GB ETS10040 "glutaredoxin 3 [Bartonella henselae JK 50]" 95.51 85 100.00 100.00 2.68e-55 GB ETS10550 "glutaredoxin 3 [Bartonella henselae JK 51]" 95.51 85 100.00 100.00 2.68e-55 GB ETS12211 "glutaredoxin 3 [Bartonella henselae JK 41]" 95.51 85 100.00 100.00 2.68e-55 GB KEC58084 "glutaredoxin 3 [Bartonella henselae str. Zeus]" 95.51 85 100.00 100.00 2.68e-55 REF WP_011180337 "glutaredoxin [Bartonella henselae]" 95.51 85 100.00 100.00 2.68e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'Bartonella henselae' 283166 Bacteria . Bartonella henselae Houston-1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $entity 'recombinant technology' . Escherichia coli RIL 'AVA vector' 'protein cleaved with 3C protease.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 15N]' 'potassium phosphate' 100 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' D2O 8 % 'natural abundance' H2O 92 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 100 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' D2O 8 % 'natural abundance' H2O 92 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 110 0 mM pH 7 0 pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 water H 1 protons ppm 4.71 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $CYANA $SPARKY $TOPSPIN stop_ loop_ _Experiment_label '3D 1H-15N TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GLUTAREDOXIN _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -2 2 PRO C C 177.005 0.400 1 2 -2 2 PRO CA C 63.481 0.400 1 3 -2 2 PRO CB C 32.244 0.400 1 4 -1 3 GLY H H 8.665 0.020 1 5 -1 3 GLY HA2 H 3.985 0.020 2 6 -1 3 GLY HA3 H 3.985 0.020 2 7 -1 3 GLY C C 173.706 0.400 1 8 -1 3 GLY CA C 45.291 0.400 1 9 -1 3 GLY N N 109.788 0.400 1 10 0 4 SER H H 8.190 0.020 1 11 0 4 SER HA H 4.477 0.020 1 12 0 4 SER HB2 H 3.891 0.020 2 13 0 4 SER HB3 H 3.889 0.020 2 14 0 4 SER C C 175.738 0.400 1 15 0 4 SER CA C 58.322 0.400 1 16 0 4 SER CB C 63.927 0.400 1 17 0 4 SER N N 115.613 0.400 1 18 1 5 MET H H 8.458 0.020 1 19 1 5 MET HA H 4.320 0.020 1 20 1 5 MET HB2 H 1.675 0.020 2 21 1 5 MET HB3 H 1.429 0.020 2 22 1 5 MET HE H 0.909 0.020 1 23 1 5 MET HG2 H 3.006 0.020 2 24 1 5 MET HG3 H 2.074 0.020 2 25 1 5 MET C C 173.977 0.400 1 26 1 5 MET CA C 56.011 0.400 1 27 1 5 MET CB C 33.797 0.400 1 28 1 5 MET N N 122.334 0.400 1 29 2 6 LYS H H 8.445 0.020 1 30 2 6 LYS HA H 4.566 0.020 1 31 2 6 LYS HB2 H 2.081 0.020 2 32 2 6 LYS HB3 H 2.081 0.020 2 33 2 6 LYS HD2 H 1.997 0.020 2 34 2 6 LYS HD3 H 1.997 0.020 2 35 2 6 LYS HE2 H 2.582 0.020 2 36 2 6 LYS HE3 H 2.582 0.020 2 37 2 6 LYS C C 174.575 0.400 1 38 2 6 LYS CA C 55.887 0.400 1 39 2 6 LYS CB C 33.848 0.400 1 40 2 6 LYS N N 122.229 0.400 1 41 3 7 GLU H H 8.324 0.020 1 42 3 7 GLU HA H 4.440 0.020 1 43 3 7 GLU HB2 H 2.178 0.020 2 44 3 7 GLU HB3 H 2.178 0.020 2 45 3 7 GLU HG2 H 1.886 0.020 2 46 3 7 GLU HG3 H 1.978 0.020 2 47 3 7 GLU C C 175.491 0.400 1 48 3 7 GLU CA C 55.680 0.400 1 49 3 7 GLU CB C 31.513 0.400 1 50 3 7 GLU N N 121.539 0.400 1 51 4 8 ILE H H 9.014 0.020 1 52 4 8 ILE HA H 5.025 0.020 1 53 4 8 ILE HB H 2.052 0.020 1 54 4 8 ILE HD1 H 0.829 0.020 1 55 4 8 ILE HG12 H 1.856 0.020 2 56 4 8 ILE HG13 H 1.843 0.020 2 57 4 8 ILE HG2 H 0.963 0.020 1 58 4 8 ILE C C 174.199 0.400 1 59 4 8 ILE CA C 60.927 0.400 1 60 4 8 ILE CB C 38.759 0.400 1 61 4 8 ILE CD1 C 17.353 0.400 1 62 4 8 ILE CG2 C 14.975 0.400 1 63 4 8 ILE N N 127.255 0.400 1 64 5 9 ILE H H 9.104 0.020 1 65 5 9 ILE HA H 4.900 0.020 1 66 5 9 ILE HB H 1.702 0.020 1 67 5 9 ILE HD1 H 0.389 0.020 1 68 5 9 ILE HG12 H 0.983 0.020 2 69 5 9 ILE HG13 H 1.414 0.020 2 70 5 9 ILE HG2 H 0.687 0.020 1 71 5 9 ILE C C 173.906 0.400 1 72 5 9 ILE CA C 59.727 0.400 1 73 5 9 ILE CB C 41.627 0.400 1 74 5 9 ILE CD1 C 17.730 0.400 1 75 5 9 ILE CG1 C 28.300 0.400 1 76 5 9 ILE CG2 C 16.652 0.400 1 77 5 9 ILE N N 128.326 0.400 1 78 6 10 LEU H H 8.891 0.020 1 79 6 10 LEU HA H 5.157 0.020 1 80 6 10 LEU HB2 H 1.485 0.020 2 81 6 10 LEU HB3 H 1.353 0.020 2 82 6 10 LEU HD2 H 0.467 0.020 2 83 6 10 LEU HG H 1.523 0.020 1 84 6 10 LEU CA C 54.076 0.400 1 85 6 10 LEU CB C 44.892 0.400 1 86 6 10 LEU CD2 C 26.262 0.400 1 87 6 10 LEU CG C 28.095 0.400 1 88 6 10 LEU N N 125.779 0.400 1 89 7 11 TYR H H 9.099 0.020 1 90 7 11 TYR HA H 4.336 0.020 1 91 7 11 TYR HB2 H 3.201 0.020 2 92 7 11 TYR HB3 H 2.917 0.020 2 93 7 11 TYR HD1 H 6.557 0.020 1 94 7 11 TYR HD2 H 6.557 0.020 1 95 7 11 TYR HE1 H 7.206 0.020 1 96 7 11 TYR HE2 H 7.206 0.020 1 97 7 11 TYR C C 177.041 0.400 1 98 7 11 TYR CA C 57.379 0.400 1 99 7 11 TYR CB C 40.345 0.400 1 100 8 12 THR H H 9.286 0.020 1 101 8 12 THR HA H 5.105 0.020 1 102 8 12 THR HB H 4.380 0.020 1 103 8 12 THR HG2 H 1.130 0.020 1 104 8 12 THR C C 172.005 0.400 1 105 8 12 THR CA C 60.604 0.400 1 106 8 12 THR CB C 73.108 0.400 1 107 8 12 THR CG2 C 21.575 0.400 1 108 8 12 THR N N 111.938 0.400 1 109 9 13 ARG H H 7.513 0.020 1 110 9 13 ARG HA H 4.826 0.020 1 111 9 13 ARG HB2 H 1.142 0.020 2 112 9 13 ARG HB3 H 1.142 0.020 2 113 9 13 ARG HD2 H 2.714 0.020 2 114 9 13 ARG HD3 H 2.714 0.020 2 115 9 13 ARG HG2 H 1.018 0.020 2 116 9 13 ARG HG3 H 1.018 0.020 2 117 9 13 ARG CA C 52.836 0.400 1 118 9 13 ARG CB C 31.436 0.400 1 119 9 13 ARG N N 114.036 0.400 1 120 10 14 PRO HA H 4.294 0.020 1 121 10 14 PRO HB2 H 1.949 0.020 2 122 10 14 PRO HB3 H 1.517 0.020 2 123 10 14 PRO HD2 H 3.894 0.020 2 124 10 14 PRO HD3 H 3.894 0.020 2 125 10 14 PRO HG2 H 1.640 0.020 2 126 10 14 PRO HG3 H 1.641 0.020 2 127 10 14 PRO C C 176.477 0.400 1 128 10 14 PRO CA C 63.464 0.400 1 129 10 14 PRO CB C 32.615 0.400 1 130 11 15 ASN H H 8.987 0.020 1 131 11 15 ASN HA H 4.240 0.020 1 132 11 15 ASN HB2 H 2.831 0.020 2 133 11 15 ASN HB3 H 2.836 0.020 2 134 11 15 ASN HD21 H 6.958 0.020 2 135 11 15 ASN HD22 H 7.598 0.020 2 136 11 15 ASN C C 176.266 0.400 1 137 11 15 ASN CA C 54.464 0.400 1 138 11 15 ASN CB C 37.500 0.400 1 139 11 15 ASN CG C 177.745 0.400 1 140 11 15 ASN N N 115.463 0.400 1 141 11 15 ASN ND2 N 114.192 0.400 1 142 12 16 CYS H H 7.324 0.020 1 143 12 16 CYS HA H 4.931 0.020 1 144 12 16 CYS HB2 H 2.808 0.020 2 145 12 16 CYS HB3 H 2.686 0.020 2 146 12 16 CYS CA C 56.277 0.400 1 147 12 16 CYS N N 123.174 0.400 1 148 13 17 PRO C C 178.555 0.400 1 149 13 17 PRO CA C 64.409 0.400 1 150 13 17 PRO CB C 33.538 0.400 1 151 14 18 TYR H H 9.325 0.020 1 152 14 18 TYR HA H 4.404 0.020 1 153 14 18 TYR HB2 H 3.373 0.020 2 154 14 18 TYR HB3 H 3.144 0.020 2 155 14 18 TYR HD1 H 7.352 0.020 1 156 14 18 TYR HD2 H 7.352 0.020 1 157 14 18 TYR HE1 H 6.943 0.020 1 158 14 18 TYR HE2 H 6.943 0.020 1 159 14 18 TYR CA C 60.921 0.400 1 160 14 18 TYR N N 127.149 0.400 1 161 15 19 CYS H H 9.687 0.020 1 162 15 19 CYS HA H 4.725 0.020 1 163 15 19 CYS C C 174.998 0.400 1 164 15 19 CYS CA C 64.573 0.400 1 165 15 19 CYS CB C 29.227 0.400 1 166 15 19 CYS N N 127.652 0.400 1 167 16 20 LYS H H 7.706 0.020 1 168 16 20 LYS HA H 3.946 0.020 1 169 16 20 LYS HB2 H 1.707 0.020 2 170 16 20 LYS HB3 H 1.875 0.020 2 171 16 20 LYS HD2 H 1.622 0.020 2 172 16 20 LYS HD3 H 1.622 0.020 2 173 16 20 LYS HE2 H 3.021 0.020 2 174 16 20 LYS HE3 H 3.021 0.020 2 175 16 20 LYS HG2 H 1.452 0.020 2 176 16 20 LYS HG3 H 1.446 0.020 2 177 16 20 LYS C C 177.252 0.400 1 178 16 20 LYS CA C 59.857 0.400 1 179 16 20 LYS CB C 32.542 0.400 1 180 16 20 LYS N N 119.200 0.400 1 181 17 21 ARG H H 7.839 0.020 1 182 17 21 ARG HA H 4.176 0.020 1 183 17 21 ARG HB2 H 2.005 0.020 2 184 17 21 ARG HB3 H 1.858 0.020 2 185 17 21 ARG HD2 H 3.277 0.020 2 186 17 21 ARG HD3 H 3.054 0.020 2 187 17 21 ARG HG2 H 1.412 0.020 2 188 17 21 ARG HG3 H 1.563 0.020 2 189 17 21 ARG C C 179.858 0.400 1 190 17 21 ARG CA C 59.647 0.400 1 191 17 21 ARG CB C 30.340 0.400 1 192 17 21 ARG N N 117.964 0.400 1 193 18 22 ALA H H 8.084 0.020 1 194 18 22 ALA HA H 4.168 0.020 1 195 18 22 ALA HB H 1.379 0.020 1 196 18 22 ALA C C 177.322 0.400 1 197 18 22 ALA CA C 55.859 0.400 1 198 18 22 ALA CB C 19.047 0.400 1 199 18 22 ALA N N 124.839 0.400 1 200 19 23 ARG H H 7.811 0.020 1 201 19 23 ARG HA H 3.320 0.020 1 202 19 23 ARG HB2 H 1.912 0.020 2 203 19 23 ARG HB3 H 1.970 0.020 2 204 19 23 ARG HD2 H 3.432 0.020 2 205 19 23 ARG HD3 H 3.383 0.020 2 206 19 23 ARG HG2 H 1.678 0.020 2 207 19 23 ARG HG3 H 1.139 0.020 2 208 19 23 ARG C C 177.217 0.400 1 209 19 23 ARG CA C 60.780 0.400 1 210 19 23 ARG CB C 30.828 0.400 1 211 19 23 ARG N N 116.980 0.400 1 212 20 24 ASP H H 8.710 0.020 1 213 20 24 ASP HA H 4.299 0.020 1 214 20 24 ASP HB2 H 2.813 0.020 2 215 20 24 ASP HB3 H 2.813 0.020 2 216 20 24 ASP C C 178.625 0.400 1 217 20 24 ASP CA C 57.477 0.400 1 218 20 24 ASP CB C 40.551 0.400 1 219 20 24 ASP N N 116.717 0.400 1 220 21 25 LEU H H 7.114 0.020 1 221 21 25 LEU HA H 4.131 0.020 1 222 21 25 LEU HB2 H 1.547 0.020 2 223 21 25 LEU HB3 H 1.483 0.020 2 224 21 25 LEU HD1 H 1.094 0.020 2 225 21 25 LEU HD2 H -0.020 0.020 2 226 21 25 LEU C C 177.580 0.400 1 227 21 25 LEU CA C 57.857 0.400 1 228 21 25 LEU CB C 41.654 0.400 1 229 21 25 LEU CD1 C 27.107 0.400 1 230 21 25 LEU CD2 C 24.537 0.400 1 231 21 25 LEU N N 119.808 0.400 1 232 22 26 LEU H H 7.294 0.020 1 233 22 26 LEU HA H 3.767 0.020 1 234 22 26 LEU HB2 H 1.713 0.020 2 235 22 26 LEU HB3 H 1.344 0.020 2 236 22 26 LEU HD1 H 0.592 0.020 2 237 22 26 LEU HD2 H 0.337 0.020 2 238 22 26 LEU C C 178.696 0.400 1 239 22 26 LEU CA C 58.107 0.400 1 240 22 26 LEU CB C 40.750 0.400 1 241 22 26 LEU CD1 C 21.477 0.400 1 242 22 26 LEU CD2 C 26.637 0.400 1 243 22 26 LEU N N 117.901 0.400 1 244 23 27 ASP H H 9.446 0.020 1 245 23 27 ASP HA H 4.608 0.020 1 246 23 27 ASP HB2 H 2.893 0.020 2 247 23 27 ASP HB3 H 2.893 0.020 2 248 23 27 ASP C C 180.104 0.400 1 249 23 27 ASP CA C 57.406 0.400 1 250 23 27 ASP CB C 39.839 0.400 1 251 23 27 ASP N N 119.946 0.400 1 252 24 28 LYS H H 7.915 0.020 1 253 24 28 LYS HA H 4.079 0.020 1 254 24 28 LYS HB2 H 2.047 0.020 2 255 24 28 LYS HB3 H 2.047 0.020 2 256 24 28 LYS HD2 H 1.637 0.020 2 257 24 28 LYS HD3 H 1.637 0.020 2 258 24 28 LYS HE2 H 2.884 0.020 2 259 24 28 LYS HE3 H 2.884 0.020 2 260 24 28 LYS HG2 H 1.481 0.020 2 261 24 28 LYS HG3 H 1.481 0.020 2 262 24 28 LYS C C 178.414 0.400 1 263 24 28 LYS CA C 59.295 0.400 1 264 24 28 LYS CB C 32.342 0.400 1 265 24 28 LYS N N 122.484 0.400 1 266 25 29 LYS H H 7.763 0.020 1 267 25 29 LYS HA H 4.195 0.020 1 268 25 29 LYS HB2 H 2.015 0.020 2 269 25 29 LYS HB3 H 1.914 0.020 2 270 25 29 LYS HD2 H 1.624 0.020 2 271 25 29 LYS HD3 H 1.627 0.020 2 272 25 29 LYS HE2 H 3.193 0.020 2 273 25 29 LYS HE3 H 3.193 0.020 2 274 25 29 LYS HG2 H 1.385 0.020 2 275 25 29 LYS HG3 H 1.385 0.020 2 276 25 29 LYS C C 176.583 0.400 1 277 25 29 LYS CA C 56.122 0.400 1 278 25 29 LYS CB C 32.771 0.400 1 279 25 29 LYS N N 116.683 0.400 1 280 26 30 GLY H H 7.961 0.020 1 281 26 30 GLY HA2 H 4.005 0.020 2 282 26 30 GLY HA3 H 3.894 0.020 2 283 26 30 GLY C C 174.223 0.400 1 284 26 30 GLY CA C 46.265 0.400 1 285 26 30 GLY N N 108.209 0.400 1 286 27 31 VAL H H 7.440 0.020 1 287 27 31 VAL HA H 4.355 0.020 1 288 27 31 VAL HB H 2.144 0.020 1 289 27 31 VAL HG1 H 0.926 0.020 2 290 27 31 VAL HG2 H 0.919 0.020 2 291 27 31 VAL C C 174.294 0.400 1 292 27 31 VAL CA C 60.115 0.400 1 293 27 31 VAL CB C 33.737 0.400 1 294 27 31 VAL CG1 C 22.483 0.400 1 295 27 31 VAL N N 114.927 0.400 1 296 28 32 LYS H H 8.408 0.020 1 297 28 32 LYS HA H 4.268 0.020 1 298 28 32 LYS HB2 H 1.723 0.020 2 299 28 32 LYS HB3 H 1.723 0.020 2 300 28 32 LYS HD2 H 1.596 0.020 2 301 28 32 LYS HD3 H 1.596 0.020 2 302 28 32 LYS HE2 H 2.950 0.020 2 303 28 32 LYS HE3 H 2.950 0.020 2 304 28 32 LYS HG2 H 1.384 0.020 2 305 28 32 LYS HG3 H 1.384 0.020 2 306 28 32 LYS C C 175.385 0.400 1 307 28 32 LYS CA C 55.441 0.400 1 308 28 32 LYS CB C 33.269 0.400 1 309 28 32 LYS N N 124.540 0.400 1 310 29 33 TYR H H 7.451 0.020 1 311 29 33 TYR HA H 5.149 0.020 1 312 29 33 TYR HB2 H 2.694 0.020 2 313 29 33 TYR HB3 H 2.605 0.020 2 314 29 33 TYR HD1 H 6.646 0.020 1 315 29 33 TYR HD2 H 6.646 0.020 1 316 29 33 TYR HE1 H 6.806 0.020 1 317 29 33 TYR HE2 H 6.806 0.020 1 318 29 33 TYR C C 173.730 0.400 1 319 29 33 TYR CA C 57.198 0.400 1 320 29 33 TYR CB C 41.499 0.400 1 321 29 33 TYR CD1 C 131.018 0.400 1 322 29 33 TYR CD2 C 131.018 0.400 1 323 29 33 TYR CE1 C 117.234 0.400 1 324 29 33 TYR CE2 C 117.234 0.400 1 325 29 33 TYR N N 117.090 0.400 1 326 30 34 THR H H 9.106 0.020 1 327 30 34 THR HA H 4.368 0.020 1 328 30 34 THR HB H 4.104 0.020 1 329 30 34 THR HG2 H 1.139 0.020 1 330 30 34 THR C C 171.336 0.400 1 331 30 34 THR CA C 62.096 0.400 1 332 30 34 THR CB C 70.603 0.400 1 333 30 34 THR CG2 C 20.597 0.400 1 334 30 34 THR N N 119.343 0.400 1 335 31 35 ASP H H 8.772 0.020 1 336 31 35 ASP HA H 5.283 0.020 1 337 31 35 ASP HB2 H 3.052 0.020 2 338 31 35 ASP HB3 H 2.326 0.020 2 339 31 35 ASP C C 175.245 0.400 1 340 31 35 ASP CA C 52.549 0.400 1 341 31 35 ASP CB C 42.286 0.400 1 342 31 35 ASP N N 129.184 0.400 1 343 32 36 ILE H H 9.283 0.020 1 344 32 36 ILE HA H 4.081 0.020 1 345 32 36 ILE HB H 1.518 0.020 1 346 32 36 ILE HD1 H 0.580 0.020 1 347 32 36 ILE HG12 H 1.304 0.020 2 348 32 36 ILE HG13 H 1.250 0.020 2 349 32 36 ILE HG2 H 0.855 0.020 1 350 32 36 ILE C C 175.854 0.400 1 351 32 36 ILE CA C 60.226 0.400 1 352 32 36 ILE CB C 39.998 0.400 1 353 32 36 ILE CD1 C 12.920 0.400 1 354 32 36 ILE N N 129.240 0.400 1 355 33 37 ASP H H 8.298 0.020 1 356 33 37 ASP HA H 4.648 0.020 1 357 33 37 ASP HB2 H 2.816 0.020 2 358 33 37 ASP HB3 H 2.619 0.020 2 359 33 37 ASP CA C 54.101 0.400 1 360 33 37 ASP CB C 40.536 0.400 1 361 33 37 ASP N N 125.570 0.400 1 362 34 38 ALA H H 9.840 0.020 1 363 34 38 ALA HA H 4.620 0.020 1 364 34 38 ALA HB H 1.602 0.020 1 365 34 38 ALA C C 175.185 0.400 1 366 34 38 ALA CA C 51.239 0.400 1 367 34 38 ALA CB C 20.627 0.400 1 368 34 38 ALA N N 134.980 0.400 1 369 35 39 SER H H 8.679 0.020 1 370 35 39 SER HA H 4.189 0.020 1 371 35 39 SER HB2 H 3.993 0.020 2 372 35 39 SER HB3 H 3.748 0.020 2 373 35 39 SER C C 175.713 0.400 1 374 35 39 SER CA C 60.956 0.400 1 375 35 39 SER CB C 64.425 0.400 1 376 35 39 SER N N 111.865 0.400 1 377 36 40 THR H H 8.438 0.020 1 378 36 40 THR HA H 4.672 0.020 1 379 36 40 THR HB H 4.450 0.020 1 380 36 40 THR HG2 H 1.212 0.020 1 381 36 40 THR CA C 59.859 0.400 1 382 36 40 THR CG2 C 21.616 0.400 1 383 36 40 THR N N 114.335 0.400 1 384 37 41 SER C C 174.129 0.400 1 385 37 41 SER CA C 60.964 0.400 1 386 37 41 SER CB C 63.605 0.400 1 387 38 42 LEU H H 8.643 0.020 1 388 38 42 LEU HA H 4.679 0.020 1 389 38 42 LEU HB2 H 1.890 0.020 2 390 38 42 LEU HB3 H 1.890 0.020 2 391 38 42 LEU HD1 H 0.917 0.020 2 392 38 42 LEU HD2 H 0.917 0.020 2 393 38 42 LEU HG H 1.740 0.020 1 394 38 42 LEU C C 176.347 0.400 1 395 38 42 LEU CA C 54.842 0.400 1 396 38 42 LEU CB C 41.117 0.400 1 397 38 42 LEU N N 121.245 0.400 1 398 39 43 ARG H H 7.583 0.020 1 399 39 43 ARG HA H 4.173 0.020 1 400 39 43 ARG HB2 H 1.842 0.020 2 401 39 43 ARG HB3 H 1.701 0.020 2 402 39 43 ARG HD2 H 3.305 0.020 2 403 39 43 ARG HD3 H 3.305 0.020 2 404 39 43 ARG HG2 H 0.978 0.020 2 405 39 43 ARG HG3 H 0.864 0.020 2 406 39 43 ARG C C 175.925 0.400 1 407 39 43 ARG CA C 60.907 0.400 1 408 39 43 ARG N N 123.341 0.400 1 409 40 44 GLN H H 8.203 0.020 1 410 40 44 GLN HA H 3.974 0.020 1 411 40 44 GLN HB2 H 2.094 0.020 2 412 40 44 GLN HB3 H 2.077 0.020 2 413 40 44 GLN HE21 H 7.395 0.020 2 414 40 44 GLN HE22 H 6.786 0.020 2 415 40 44 GLN HG2 H 2.395 0.020 2 416 40 44 GLN HG3 H 2.386 0.020 2 417 40 44 GLN C C 175.608 0.400 1 418 40 44 GLN CA C 58.622 0.400 1 419 40 44 GLN CB C 28.591 0.400 1 420 40 44 GLN CD C 179.710 0.400 1 421 40 44 GLN CG C 34.125 0.400 1 422 40 44 GLN N N 114.940 0.400 1 423 40 44 GLN NE2 N 111.598 0.400 1 424 41 45 GLU H H 7.616 0.020 1 425 41 45 GLU HA H 3.947 0.020 1 426 41 45 GLU HB2 H 2.010 0.020 2 427 41 45 GLU HB3 H 2.024 0.020 2 428 41 45 GLU HG2 H 2.179 0.020 2 429 41 45 GLU HG3 H 2.179 0.020 2 430 41 45 GLU CA C 59.009 0.400 1 431 41 45 GLU CB C 30.110 0.400 1 432 41 45 GLU N N 120.916 0.400 1 433 42 46 MET H H 7.474 0.020 1 434 42 46 MET HA H 4.778 0.020 1 435 42 46 MET HB2 H 2.756 0.020 2 436 42 46 MET HB3 H 2.756 0.020 2 437 42 46 MET HE H 2.064 0.020 1 438 42 46 MET HG3 H 1.811 0.020 2 439 42 46 MET C C 176.347 0.400 1 440 42 46 MET CA C 59.567 0.400 1 441 42 46 MET CB C 30.294 0.400 1 442 42 46 MET CE C 17.140 0.400 1 443 42 46 MET N N 118.736 0.400 1 444 43 47 VAL H H 8.006 0.020 1 445 43 47 VAL HA H 3.624 0.020 1 446 43 47 VAL HB H 1.918 0.020 1 447 43 47 VAL HG1 H 0.879 0.020 2 448 43 47 VAL HG2 H 0.730 0.020 2 449 43 47 VAL C C 176.911 0.400 1 450 43 47 VAL CA C 65.362 0.400 1 451 43 47 VAL CB C 31.859 0.400 1 452 43 47 VAL CG2 C 21.285 0.400 1 453 43 47 VAL N N 116.804 0.400 1 454 44 48 GLN H H 7.935 0.020 1 455 44 48 GLN HA H 3.972 0.020 1 456 44 48 GLN HB2 H 2.067 0.020 2 457 44 48 GLN HB3 H 2.067 0.020 2 458 44 48 GLN HE21 H 7.534 0.020 2 459 44 48 GLN HE22 H 6.861 0.020 2 460 44 48 GLN HG2 H 2.431 0.020 2 461 44 48 GLN HG3 H 2.331 0.020 2 462 44 48 GLN C C 178.636 0.400 1 463 44 48 GLN CA C 58.472 0.400 1 464 44 48 GLN CB C 30.542 0.400 1 465 44 48 GLN N N 117.704 0.400 1 466 44 48 GLN NE2 N 111.360 0.400 1 467 45 49 ARG H H 8.100 0.020 1 468 45 49 ARG HA H 3.906 0.020 1 469 45 49 ARG HB2 H 1.615 0.020 2 470 45 49 ARG HB3 H 1.528 0.020 2 471 45 49 ARG HG2 H 1.356 0.020 2 472 45 49 ARG HG3 H 1.363 0.020 2 473 45 49 ARG CA C 59.397 0.400 1 474 45 49 ARG CB C 29.993 0.400 1 475 45 49 ARG N N 120.984 0.400 1 476 46 50 ALA H H 8.279 0.020 1 477 46 50 ALA HA H 3.782 0.020 1 478 46 50 ALA HB H 1.329 0.020 1 479 46 50 ALA C C 178.073 0.400 1 480 46 50 ALA CA C 51.408 0.400 1 481 46 50 ALA CB C 18.883 0.400 1 482 46 50 ALA N N 118.254 0.400 1 483 47 51 ASN H H 7.706 0.020 1 484 47 51 ASN HA H 4.420 0.020 1 485 47 51 ASN HB2 H 3.081 0.020 2 486 47 51 ASN HB3 H 2.716 0.020 2 487 47 51 ASN HD21 H 7.683 0.020 2 488 47 51 ASN HD22 H 6.908 0.020 2 489 47 51 ASN C C 174.974 0.400 1 490 47 51 ASN CA C 54.303 0.400 1 491 47 51 ASN CB C 37.804 0.400 1 492 47 51 ASN CG C 177.756 0.400 1 493 47 51 ASN N N 115.277 0.400 1 494 47 51 ASN ND2 N 113.394 0.400 1 495 48 52 GLY H H 8.702 0.020 1 496 48 52 GLY HA2 H 4.267 0.020 2 497 48 52 GLY HA3 H 3.379 0.020 2 498 48 52 GLY CA C 45.176 0.400 1 499 48 52 GLY N N 104.035 0.400 1 500 49 53 ARG H H 7.116 0.020 1 501 49 53 ARG HA H 4.144 0.020 1 502 49 53 ARG HB2 H 1.902 0.020 2 503 49 53 ARG HB3 H 1.902 0.020 2 504 49 53 ARG HD2 H 3.393 0.020 2 505 49 53 ARG HD3 H 3.262 0.020 2 506 49 53 ARG HG2 H 1.732 0.020 2 507 49 53 ARG HG3 H 1.732 0.020 2 508 49 53 ARG C C 176.101 0.400 1 509 49 53 ARG CA C 57.285 0.400 1 510 49 53 ARG N N 121.384 0.400 1 511 50 54 ASN H H 7.958 0.020 1 512 50 54 ASN HA H 4.589 0.020 1 513 50 54 ASN HB2 H 2.621 0.020 2 514 50 54 ASN HB3 H 2.503 0.020 2 515 50 54 ASN HD21 H 7.333 0.020 2 516 50 54 ASN HD22 H 6.687 0.020 2 517 50 54 ASN CA C 51.568 0.400 1 518 50 54 ASN CB C 38.018 0.400 1 519 50 54 ASN CG C 176.435 0.400 1 520 50 54 ASN N N 116.546 0.400 1 521 50 54 ASN ND2 N 110.121 0.400 1 522 51 55 THR H H 6.818 0.020 1 523 51 55 THR HA H 4.283 0.020 1 524 51 55 THR HB H 4.579 0.020 1 525 51 55 THR HG2 H 1.087 0.020 1 526 51 55 THR C C 172.509 0.400 1 527 51 55 THR CA C 59.829 0.400 1 528 51 55 THR CB C 70.400 0.400 1 529 51 55 THR CG2 C 21.536 0.400 1 530 51 55 THR N N 108.070 0.400 1 531 52 56 PHE H H 8.444 0.020 1 532 52 56 PHE HA H 4.730 0.020 1 533 52 56 PHE HB2 H 3.003 0.020 2 534 52 56 PHE HB3 H 2.739 0.020 2 535 52 56 PHE HD1 H 7.108 0.020 1 536 52 56 PHE HD2 H 7.108 0.020 1 537 52 56 PHE HE1 H 7.241 0.020 1 538 52 56 PHE HE2 H 7.241 0.020 1 539 52 56 PHE HZ H 6.864 0.020 1 540 52 56 PHE CA C 55.529 0.400 1 541 52 56 PHE N N 116.926 0.400 1 542 53 57 PRO CA C 62.827 0.400 1 543 53 57 PRO CB C 35.258 0.400 1 544 54 58 GLN H H 8.070 0.020 1 545 54 58 GLN HA H 4.853 0.020 1 546 54 58 GLN HB2 H 1.860 0.020 2 547 54 58 GLN HB3 H 1.860 0.020 2 548 54 58 GLN HE21 H 7.518 0.020 2 549 54 58 GLN HE22 H 5.779 0.020 2 550 54 58 GLN HG2 H 2.070 0.020 2 551 54 58 GLN HG3 H 2.070 0.020 2 552 54 58 GLN C C 175.291 0.400 1 553 54 58 GLN CA C 55.071 0.400 1 554 54 58 GLN CB C 32.237 0.400 1 555 54 58 GLN N N 113.697 0.400 1 556 54 58 GLN NE2 N 113.307 0.400 1 557 55 59 ILE H H 8.753 0.020 1 558 55 59 ILE HA H 5.089 0.020 1 559 55 59 ILE HB H 1.425 0.020 1 560 55 59 ILE HD1 H 0.659 0.020 1 561 55 59 ILE HG12 H 0.874 0.020 2 562 55 59 ILE HG13 H 0.806 0.020 2 563 55 59 ILE HG2 H 0.706 0.020 1 564 55 59 ILE C C 174.164 0.400 1 565 55 59 ILE CA C 61.194 0.400 1 566 55 59 ILE CB C 40.657 0.400 1 567 55 59 ILE CD1 C 15.963 0.400 1 568 55 59 ILE CG2 C 12.938 0.400 1 569 55 59 ILE N N 122.202 0.400 1 570 56 60 PHE H H 9.564 0.020 1 571 56 60 PHE HA H 5.390 0.020 1 572 56 60 PHE HB2 H 3.258 0.020 2 573 56 60 PHE HB3 H 3.003 0.020 2 574 56 60 PHE HD1 H 7.209 0.020 1 575 56 60 PHE HD2 H 7.209 0.020 1 576 56 60 PHE HE1 H 7.094 0.020 1 577 56 60 PHE HE2 H 7.094 0.020 1 578 56 60 PHE HZ H 6.360 0.020 1 579 56 60 PHE C C 174.305 0.400 1 580 56 60 PHE CA C 56.614 0.400 1 581 56 60 PHE CB C 42.488 0.400 1 582 56 60 PHE N N 127.604 0.400 1 583 57 61 ILE H H 9.231 0.020 1 584 57 61 ILE HA H 4.483 0.020 1 585 57 61 ILE HB H 1.807 0.020 1 586 57 61 ILE HD1 H 0.645 0.020 1 587 57 61 ILE HG12 H 1.539 0.020 2 588 57 61 ILE HG13 H 0.936 0.020 2 589 57 61 ILE HG2 H 0.787 0.020 1 590 57 61 ILE C C 176.418 0.400 1 591 57 61 ILE CA C 60.800 0.400 1 592 57 61 ILE CB C 39.431 0.400 1 593 57 61 ILE CD1 C 14.623 0.400 1 594 57 61 ILE CG1 C 25.317 0.400 1 595 57 61 ILE CG2 C 17.611 0.400 1 596 57 61 ILE N N 121.606 0.400 1 597 58 62 GLY H H 9.118 0.020 1 598 58 62 GLY HA2 H 4.092 0.020 2 599 58 62 GLY HA3 H 3.951 0.020 2 600 58 62 GLY C C 174.058 0.400 1 601 58 62 GLY CA C 47.516 0.400 1 602 58 62 GLY N N 118.483 0.400 1 603 59 63 ASP H H 8.944 0.020 1 604 59 63 ASP HA H 4.762 0.020 1 605 59 63 ASP HB2 H 2.856 0.020 2 606 59 63 ASP HB3 H 2.765 0.020 2 607 59 63 ASP C C 175.220 0.400 1 608 59 63 ASP CA C 54.467 0.400 1 609 59 63 ASP CB C 40.913 0.400 1 610 59 63 ASP N N 125.981 0.400 1 611 60 64 TYR H H 8.332 0.020 1 612 60 64 TYR HA H 4.600 0.020 1 613 60 64 TYR HB2 H 3.441 0.020 2 614 60 64 TYR HB3 H 3.061 0.020 2 615 60 64 TYR HD1 H 6.975 0.020 1 616 60 64 TYR HD2 H 6.975 0.020 1 617 60 64 TYR HE1 H 6.694 0.020 1 618 60 64 TYR HE2 H 6.694 0.020 1 619 60 64 TYR C C 174.023 0.400 1 620 60 64 TYR CA C 57.761 0.400 1 621 60 64 TYR CB C 33.473 0.400 1 622 60 64 TYR N N 122.443 0.400 1 623 61 65 HIS H H 8.625 0.020 1 624 61 65 HIS HA H 4.200 0.020 1 625 61 65 HIS HB2 H 2.979 0.020 2 626 61 65 HIS HB3 H 2.839 0.020 2 627 61 65 HIS HD2 H 7.229 0.020 1 628 61 65 HIS HE1 H 8.807 0.020 1 629 61 65 HIS C C 171.910 0.400 1 630 61 65 HIS CA C 53.347 0.400 1 631 61 65 HIS CB C 28.830 0.400 1 632 61 65 HIS N N 129.863 0.400 1 633 62 66 VAL H H 8.059 0.020 1 634 62 66 VAL HA H 3.316 0.020 1 635 62 66 VAL HB H 1.604 0.020 1 636 62 66 VAL HG1 H 0.859 0.020 2 637 62 66 VAL HG2 H 0.599 0.020 2 638 62 66 VAL CA C 64.194 0.400 1 639 62 66 VAL CB C 32.770 0.400 1 640 62 66 VAL CG2 C 20.213 0.400 1 641 62 66 VAL N N 129.219 0.400 1 642 63 67 GLY H H 6.327 0.020 1 643 63 67 GLY HA2 H 4.503 0.020 2 644 63 67 GLY HA3 H 2.870 0.020 2 645 63 67 GLY C C 172.156 0.400 1 646 63 67 GLY CA C 43.551 0.400 1 647 63 67 GLY N N 102.548 0.400 1 648 64 68 GLY H H 9.095 0.020 1 649 64 68 GLY HA2 H 4.863 0.020 2 650 64 68 GLY HA3 H 3.821 0.020 2 651 64 68 GLY C C 172.509 0.400 1 652 64 68 GLY CA C 43.870 0.400 1 653 64 68 GLY N N 110.080 0.400 1 654 65 69 CYS H H 8.398 0.020 1 655 65 69 CYS HA H 3.846 0.020 1 656 65 69 CYS HB2 H 3.264 0.020 2 657 65 69 CYS HB3 H 2.693 0.020 2 658 65 69 CYS C C 173.741 0.400 1 659 65 69 CYS CA C 62.944 0.400 1 660 65 69 CYS CB C 45.022 0.400 1 661 65 69 CYS N N 118.292 0.400 1 662 66 70 ASP H H 9.110 0.020 1 663 66 70 ASP HA H 5.745 0.020 1 664 66 70 ASP HB2 H 3.115 0.020 2 665 66 70 ASP HB3 H 3.020 0.020 2 666 66 70 ASP C C 178.777 0.400 1 667 66 70 ASP CA C 57.437 0.400 1 668 66 70 ASP CB C 40.016 0.400 1 669 66 70 ASP N N 123.178 0.400 1 670 67 71 ASP H H 7.301 0.020 1 671 67 71 ASP HA H 4.362 0.020 1 672 67 71 ASP HB2 H 2.617 0.020 2 673 67 71 ASP HB3 H 2.617 0.020 2 674 67 71 ASP C C 177.474 0.400 1 675 67 71 ASP CA C 57.381 0.400 1 676 67 71 ASP CB C 41.503 0.400 1 677 67 71 ASP N N 119.848 0.400 1 678 68 72 LEU H H 7.805 0.020 1 679 68 72 LEU HA H 3.822 0.020 1 680 68 72 LEU HB2 H 2.266 0.020 2 681 68 72 LEU HB3 H 1.434 0.020 2 682 68 72 LEU HD1 H 0.834 0.020 2 683 68 72 LEU HD2 H 0.561 0.020 2 684 68 72 LEU HG H 1.340 0.020 1 685 68 72 LEU C C 177.509 0.400 1 686 68 72 LEU CA C 58.446 0.400 1 687 68 72 LEU CB C 42.524 0.400 1 688 68 72 LEU CD2 C 23.008 0.400 1 689 68 72 LEU N N 121.720 0.400 1 690 69 73 TYR H H 8.229 0.020 1 691 69 73 TYR HA H 3.772 0.020 1 692 69 73 TYR HB2 H 2.989 0.020 2 693 69 73 TYR HB3 H 2.942 0.020 2 694 69 73 TYR HD1 H 7.424 0.020 1 695 69 73 TYR HD2 H 7.424 0.020 1 696 69 73 TYR HE1 H 6.629 0.020 1 697 69 73 TYR HE2 H 6.629 0.020 1 698 69 73 TYR C C 177.721 0.400 1 699 69 73 TYR CA C 62.867 0.400 1 700 69 73 TYR CB C 38.215 0.400 1 701 69 73 TYR N N 116.501 0.400 1 702 70 74 ALA H H 8.275 0.020 1 703 70 74 ALA HA H 4.286 0.020 1 704 70 74 ALA HB H 1.538 0.020 1 705 70 74 ALA C C 180.045 0.400 1 706 70 74 ALA CA C 55.701 0.400 1 707 70 74 ALA CB C 17.944 0.400 1 708 70 74 ALA N N 122.883 0.400 1 709 71 75 LEU H H 7.558 0.020 1 710 71 75 LEU HA H 3.975 0.020 1 711 71 75 LEU HB2 H 2.130 0.020 2 712 71 75 LEU HB3 H 1.038 0.020 2 713 71 75 LEU HD1 H 0.926 0.020 2 714 71 75 LEU HD2 H 0.817 0.020 2 715 71 75 LEU HG H 1.941 0.020 1 716 71 75 LEU C C 179.024 0.400 1 717 71 75 LEU CA C 57.994 0.400 1 718 71 75 LEU CB C 42.836 0.400 1 719 71 75 LEU N N 117.133 0.400 1 720 72 76 GLU H H 7.587 0.020 1 721 72 76 GLU HA H 4.473 0.020 1 722 72 76 GLU HB2 H 1.874 0.020 2 723 72 76 GLU HB3 H 1.890 0.020 2 724 72 76 GLU HG2 H 2.256 0.020 2 725 72 76 GLU HG3 H 2.114 0.020 2 726 72 76 GLU C C 179.270 0.400 1 727 72 76 GLU CA C 58.296 0.400 1 728 72 76 GLU CB C 28.457 0.400 1 729 72 76 GLU N N 121.576 0.400 1 730 73 77 ASN H H 8.863 0.020 1 731 73 77 ASN HA H 4.511 0.020 1 732 73 77 ASN HB2 H 2.952 0.020 2 733 73 77 ASN HB3 H 2.950 0.020 2 734 73 77 ASN HD21 H 7.680 0.020 2 735 73 77 ASN HD22 H 7.010 0.020 2 736 73 77 ASN C C 176.664 0.400 1 737 73 77 ASN CA C 55.944 0.400 1 738 73 77 ASN CB C 38.660 0.400 1 739 73 77 ASN CG C 177.439 0.400 1 740 73 77 ASN N N 120.232 0.400 1 741 73 77 ASN ND2 N 112.075 0.400 1 742 74 78 LYS H H 7.617 0.020 1 743 74 78 LYS HA H 4.426 0.020 1 744 74 78 LYS HB2 H 2.054 0.020 2 745 74 78 LYS HB3 H 2.054 0.020 2 746 74 78 LYS HD2 H 1.782 0.020 2 747 74 78 LYS HD3 H 1.782 0.020 2 748 74 78 LYS HE2 H 2.966 0.020 2 749 74 78 LYS HE3 H 2.966 0.020 2 750 74 78 LYS HG2 H 1.612 0.020 2 751 74 78 LYS HG3 H 1.612 0.020 2 752 74 78 LYS C C 176.312 0.400 1 753 74 78 LYS CA C 55.863 0.400 1 754 74 78 LYS CB C 33.482 0.400 1 755 74 78 LYS N N 115.597 0.400 1 756 75 79 GLY H H 8.023 0.020 1 757 75 79 GLY HA2 H 4.060 0.020 2 758 75 79 GLY HA3 H 4.060 0.020 2 759 75 79 GLY C C 175.009 0.400 1 760 75 79 GLY CA C 46.234 0.400 1 761 75 79 GLY N N 109.073 0.400 1 762 76 80 LYS H H 8.091 0.020 1 763 76 80 LYS HA H 4.422 0.020 1 764 76 80 LYS HB2 H 1.961 0.020 2 765 76 80 LYS HB3 H 1.953 0.020 2 766 76 80 LYS HD2 H 1.609 0.020 2 767 76 80 LYS HD3 H 1.609 0.020 2 768 76 80 LYS HE2 H 2.956 0.020 2 769 76 80 LYS HE3 H 2.956 0.020 2 770 76 80 LYS HG2 H 1.428 0.020 2 771 76 80 LYS HG3 H 1.344 0.020 2 772 76 80 LYS C C 173.037 0.400 1 773 76 80 LYS CA C 55.679 0.400 1 774 76 80 LYS CB C 35.038 0.400 1 775 76 80 LYS N N 116.888 0.400 1 776 77 81 LEU H H 7.411 0.020 1 777 77 81 LEU HA H 4.003 0.020 1 778 77 81 LEU HB2 H 2.107 0.020 2 779 77 81 LEU HB3 H 1.041 0.020 2 780 77 81 LEU HD1 H 0.818 0.020 2 781 77 81 LEU HD2 H 0.786 0.020 2 782 77 81 LEU HG H 1.460 0.020 1 783 77 81 LEU C C 177.333 0.400 1 784 77 81 LEU CA C 57.512 0.400 1 785 77 81 LEU CB C 40.676 0.400 1 786 77 81 LEU N N 122.079 0.400 1 787 78 82 ASP H H 8.613 0.020 1 788 78 82 ASP HA H 4.232 0.020 1 789 78 82 ASP HB2 H 2.561 0.020 2 790 78 82 ASP HB3 H 2.548 0.020 2 791 78 82 ASP C C 178.354 0.400 1 792 78 82 ASP CA C 58.438 0.400 1 793 78 82 ASP CB C 39.890 0.400 1 794 78 82 ASP N N 118.813 0.400 1 795 79 83 SER H H 7.886 0.020 1 796 79 83 SER HA H 4.164 0.020 1 797 79 83 SER HB2 H 3.870 0.020 2 798 79 83 SER HB3 H 3.868 0.020 2 799 79 83 SER C C 176.171 0.400 1 800 79 83 SER CA C 61.285 0.400 1 801 79 83 SER CB C 62.632 0.400 1 802 79 83 SER N N 113.338 0.400 1 803 80 84 LEU H H 7.354 0.020 1 804 80 84 LEU HA H 4.152 0.020 1 805 80 84 LEU HB2 H 1.878 0.020 2 806 80 84 LEU HB3 H 1.375 0.020 2 807 80 84 LEU HD1 H 0.630 0.020 2 808 80 84 LEU HD2 H 0.544 0.020 2 809 80 84 LEU HG H 1.646 0.020 1 810 80 84 LEU C C 173.671 0.400 1 811 80 84 LEU CA C 56.841 0.400 1 812 80 84 LEU CB C 42.682 0.400 1 813 80 84 LEU CD1 C 26.339 0.400 1 814 80 84 LEU CD2 C 23.168 0.400 1 815 80 84 LEU N N 121.453 0.400 1 816 81 85 LEU H H 7.655 0.020 1 817 81 85 LEU HA H 4.113 0.020 1 818 81 85 LEU HB2 H 1.916 0.020 2 819 81 85 LEU HB3 H 1.555 0.020 2 820 81 85 LEU HD1 H 0.777 0.020 2 821 81 85 LEU HD2 H 0.804 0.020 2 822 81 85 LEU HG H 1.868 0.020 1 823 81 85 LEU C C 177.333 0.400 1 824 81 85 LEU CA C 55.748 0.400 1 825 81 85 LEU CB C 41.707 0.400 1 826 81 85 LEU CD1 C 23.168 0.400 1 827 81 85 LEU CD2 C 23.313 0.400 1 828 81 85 LEU N N 115.497 0.400 1 829 82 86 GLN H H 7.414 0.020 1 830 82 86 GLN HA H 4.177 0.020 1 831 82 86 GLN HB2 H 2.062 0.020 2 832 82 86 GLN HB3 H 2.065 0.020 2 833 82 86 GLN HE21 H 7.513 0.020 2 834 82 86 GLN HE22 H 6.825 0.020 2 835 82 86 GLN HG2 H 2.445 0.020 2 836 82 86 GLN HG3 H 2.429 0.020 2 837 82 86 GLN C C 175.537 0.400 1 838 82 86 GLN CA C 56.986 0.400 1 839 82 86 GLN CB C 29.187 0.400 1 840 82 86 GLN CD C 179.798 0.400 1 841 82 86 GLN CG C 34.125 0.400 1 842 82 86 GLN N N 117.020 0.400 1 843 82 86 GLN NE2 N 111.940 0.400 1 844 83 87 ASP H H 8.092 0.020 1 845 83 87 ASP HA H 4.672 0.020 1 846 83 87 ASP HB2 H 2.814 0.020 2 847 83 87 ASP HB3 H 2.590 0.020 2 848 83 87 ASP C C 177.263 0.400 1 849 83 87 ASP CA C 54.394 0.400 1 850 83 87 ASP CB C 40.722 0.400 1 851 83 87 ASP N N 119.072 0.400 1 852 84 88 VAL H H 7.692 0.020 1 853 84 88 VAL HA H 4.175 0.020 1 854 84 88 VAL HB H 2.122 0.020 1 855 84 88 VAL HG1 H 0.923 0.020 2 856 84 88 VAL HG2 H 0.857 0.020 2 857 84 88 VAL C C 174.164 0.400 1 858 84 88 VAL CA C 62.165 0.400 1 859 84 88 VAL CB C 32.284 0.400 1 860 84 88 VAL CG1 C 21.312 0.400 1 861 84 88 VAL CG2 C 20.921 0.400 1 862 84 88 VAL N N 118.778 0.400 1 863 85 89 HIS H H 7.981 0.020 1 864 85 89 HIS HA H 4.469 0.020 1 865 85 89 HIS HB2 H 3.226 0.020 2 866 85 89 HIS HB3 H 3.060 0.020 2 867 85 89 HIS CA C 57.020 0.400 1 868 85 89 HIS CB C 30.338 0.400 1 869 85 89 HIS N N 127.939 0.400 1 stop_ save_